1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4-[(2-methoxyphenyl)methyl]piperidine

C22H33N3O3S — CID 86937151

IUPAC1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4-[(2-methoxyphenyl)methyl]piperidine
SMILESCOc1ccccc1CC1CCN(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2C)CC1
InChIInChI=1S/C22H33N3O3S/c1-16-21(17(2)25(23-16)22(3,4)5)29(26,27)24-13-11-18(12-14-24)15-19-9-7-8-10-20(19)28-6/h7-10,18H,11-15H2,1-6H3
InChIKeyNCFLSCWMFSKCAF-UHFFFAOYSA-N
MW419.59 g/mol
LogP3.91
Rot. Bonds5

About 1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4-[(2-methoxyphenyl)methyl]piperidine

1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4-[(2-methoxyphenyl)methyl]piperidine (PubChem CID 86937151) has the molecular formula C22H33N3O3S and a molecular weight of 419.59 g/mol. Its IUPAC name is 1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4-[(2-methoxyphenyl)methyl]piperidine.

Molecular Properties

Compound Name1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4-[(2-methoxyphenyl)methyl]piperidine
PubChem CID86937151
Molecular FormulaC22H33N3O3S
Molecular Weight419.59 g/mol
Exact Mass419.22
IUPAC Name1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4-[(2-methoxyphenyl)methyl]piperidine
SMILESCOc1ccccc1CC1CCN(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2C)CC1
InChIInChI=1S/C22H33N3O3S/c1-16-21(17(2)25(23-16)22(3,4)5)29(26,27)24-13-11-18(12-14-24)15-19-9-7-8-10-20(19)28-6/h7-10,18H,11-15H2,1-6H3
InChIKeyNCFLSCWMFSKCAF-UHFFFAOYSA-N
XLogP3.91
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4-(3,4-dimethylphenoxy)piperidine
CID 86937106
3-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]propanoic acid
CID 119921488
(2S)-2-amino-1-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
CID 119769107
tert-butyl 2-amino-4-[(2-methoxyphenyl)methyl]piperidine-1-carboxylate
CID 174446058
2-amino-1-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]-2-phenylpropan-1-one;hydrochloride
CID 120591375
4-[(3,5-dimethylpyrazol-1-yl)methyl]-1-(2-methoxyphenyl)sulfonylpiperidine
CID 90495592
1-methoxy-2-[(4-propylcyclohexyl)methyl]benzene
CID 141394597
(2-methoxyphenyl)-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 53078819
(1-aminocyclopropyl)-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]methanone
CID 119769086
3-[(2-methoxyphenyl)methyl]cyclopentan-1-one
CID 64521537
[1-(2-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119972182
N-[[1-(2-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990650

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4-[(2-methoxyphenyl)methyl]piperidine?
The IUPAC name of 1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4-[(2-methoxyphenyl)methyl]piperidine (CID 86937151) is 1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4-[(2-methoxyphenyl)methyl]piperidine.
What is the SMILES notation for 1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4-[(2-methoxyphenyl)methyl]piperidine?
The canonical SMILES for 1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4-[(2-methoxyphenyl)methyl]piperidine is COc1ccccc1CC1CCN(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2C)CC1.
What is the InChIKey of 1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4-[(2-methoxyphenyl)methyl]piperidine?
The InChIKey is NCFLSCWMFSKCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3S/c1-16-21(17(2)25(23-16)22(3,4)5)29(26,27)24-13-11-18(12-14-24)15-19-9-7-8-10-20(19)28-6/h7-10,18H,11-15H2,1-6H3.
What are the key properties of 1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4-[(2-methoxyphenyl)methyl]piperidine?
1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4-[(2-methoxyphenyl)methyl]piperidine has a molecular weight of 419.59 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4-[(2-methoxyphenyl)methyl]piperidine is sourced from PubChem (CID 86937151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).